N-(5-methyl-1,2-oxazol-3-yl)-2-[4-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]piperazin-1-yl]acetamide

C18H23F3N6O4 — CID 55516298

IUPACN-(5-methyl-1,2-oxazol-3-yl)-2-[4-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]piperazin-1-yl]acetamide
SMILESCc1cc(NC(=O)CN2CCN(C(=O)CC(O)(c3nccn3C)C(F)(F)F)CC2)no1
InChIInChI=1S/C18H23F3N6O4/c1-12-9-13(24-31-12)23-14(28)11-26-5-7-27(8-6-26)15(29)10-17(30,18(19,20)21)16-22-3-4-25(16)2/h3-4,9,30H,5-8,10-11H2,1-2H3,(H,23,24,28)
InChIKeyWDFUGOGRAKIFGB-UHFFFAOYSA-N
MW444.41 g/mol
LogP0.64
Rot. Bonds6

About N-(5-methyl-1,2-oxazol-3-yl)-2-[4-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]piperazin-1-yl]acetamide

N-(5-methyl-1,2-oxazol-3-yl)-2-[4-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]piperazin-1-yl]acetamide (PubChem CID 55516298) has the molecular formula C18H23F3N6O4 and a molecular weight of 444.41 g/mol. Its IUPAC name is N-(5-methyl-1,2-oxazol-3-yl)-2-[4-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(5-methyl-1,2-oxazol-3-yl)-2-[4-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]piperazin-1-yl]acetamide
PubChem CID55516298
Molecular FormulaC18H23F3N6O4
Molecular Weight444.41 g/mol
Exact Mass444.17
IUPAC NameN-(5-methyl-1,2-oxazol-3-yl)-2-[4-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]piperazin-1-yl]acetamide
SMILESCc1cc(NC(=O)CN2CCN(C(=O)CC(O)(c3nccn3C)C(F)(F)F)CC2)no1
InChIInChI=1S/C18H23F3N6O4/c1-12-9-13(24-31-12)23-14(28)11-26-5-7-27(8-6-26)15(29)10-17(30,18(19,20)21)16-22-3-4-25(16)2/h3-4,9,30H,5-8,10-11H2,1-2H3,(H,23,24,28)
InChIKeyWDFUGOGRAKIFGB-UHFFFAOYSA-N
XLogP0.64
TPSA116.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-2-[4-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-2-[4-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]piperazin-1-yl]acetamide (CID 55516298) is N-(5-methyl-1,2-oxazol-3-yl)-2-[4-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(5-methyl-1,2-oxazol-3-yl)-2-[4-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(5-methyl-1,2-oxazol-3-yl)-2-[4-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]piperazin-1-yl]acetamide is Cc1cc(NC(=O)CN2CCN(C(=O)CC(O)(c3nccn3C)C(F)(F)F)CC2)no1.
What is the InChIKey of N-(5-methyl-1,2-oxazol-3-yl)-2-[4-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]piperazin-1-yl]acetamide?
The InChIKey is WDFUGOGRAKIFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N6O4/c1-12-9-13(24-31-12)23-14(28)11-26-5-7-27(8-6-26)15(29)10-17(30,18(19,20)21)16-22-3-4-25(16)2/h3-4,9,30H,5-8,10-11H2,1-2H3,(H,23,24,28).
What are the key properties of N-(5-methyl-1,2-oxazol-3-yl)-2-[4-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]piperazin-1-yl]acetamide?
N-(5-methyl-1,2-oxazol-3-yl)-2-[4-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]piperazin-1-yl]acetamide has a molecular weight of 444.41 g/mol, XLogP of 0.64, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,2-oxazol-3-yl)-2-[4-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 55516298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).